Materials Data on MnAg4(PO4)6 by Materials Project

Abstract

MnAg4(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.76 Å) and four longer (2.01 Å) Mn–O bond length. There are two inequivalent Ag+2.75+ sites. In the first Ag+2.75+ site, Ag+2.75+ is bonded to five O2- atoms to form AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.21–2.43 Å. In the second Ag+2.75+ site, Ag+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.90 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom.